Professor Adrian J Mulholland

Search results

• Active

  Functional dissection of the FFA-binding pocket of coronavirus spike protein

  Mulholland, A. J. (Principal Investigator)

  1/10/24 → 30/09/27

  Project: Research

• Predictive multiscale free energy simulations of hybrid transition metal catalysts

  Mulholland, A. J. (Principal Investigator)

  1/07/22 → 30/06/26

  Project: Research

• PREDACTED: Predictive simulation for Enzyme Dynamics, Antimicrobial resistance, Catalysis and Thermoadaptation for Evolution and Design

  Mulholland, A. J. (Principal Investigator)

  1/08/21 → 31/07/26

  Project: Research, Parent

  • Computer Simulation 100%
  • Enzyme 65%
  • SARS Coronavirus 43%
  • Antibiotic Resistance 28%
  • Enzyme Activity 27%

• CHEM EPSRC INSTITUTIONAL SPONSORSHIP

  Mulholland, A. J. (Principal Investigator)

  16/01/17 → …

  Project: Research

• 8084 EPSRC EP/M027546/1 BRISTOL BRID

  Mulholland, A. J. (Principal Investigator)

  1/08/16 → …

  Project: Research

• 8084 EPSRC INSTITUTIONAL SPONSORSHIP

  Mulholland, A. J. (Principal Investigator)

  1/08/16 → …

  Project: Research

• 8084 EPSRC GLOBAL CHALLENGES 2016

  Mulholland, A. J. (Principal Investigator)

  1/08/16 → …

  Project: Research

• 8084 EPSRC EP/R512771/1 GLOBAL CHALL

  Mulholland, A. J. (Principal Investigator)

  1/08/16 → …

  Project: Research

• Finished

  IIPF2024-09 - BBSRC IIP - Laboratory and virtual reality studies of ligand interactions with Mycobacterium tuberculosis targets

  Mulholland, A. J. (Principal Investigator)

  1/04/24 → 29/06/24

  Project: Research

• Isambard 3: 4 JeS form - Apr23-Sep23 Costs

  Mulholland, A. J. (Principal Investigator)

  1/04/23 → 30/09/23

  Project: Research

• 8084 BrisEngBio Pilot Project: Design of Photocatalytic Nitrogenases

  Mulholland, A. J. (Principal Investigator)

  1/08/22 → 31/01/24

  Project: Research

• BEORHN: Bacterial Enzymatic Oxidation of Reactive Hydroxylamine in Nitrification via Combined Structural Biology and Molecular Simulation

  Mulholland, A. J. (Principal Investigator)

  1/01/22 → 31/12/24

  Project: Research

• Cloud-enabled virtual collaboration for catalyst modelling for the circular economy

  Mulholland, A. J. (Principal Investigator)

  1/05/21 → 30/11/22

  Project: Research

• Commercialisation of VR for biomolecular design

  Mulholland, A. J. (Principal Investigator)

  1/10/20 → 9/05/22

  Project: Research

• 8084 CHEM MRC/MR/T016035/1. A Mulholland

  Mulholland, A. J. (Principal Investigator)

  6/01/20 → 5/01/23

  Project: Research

• The UK Catalysis Hub -'Circular Economy' via Bath

  Mulholland, A. J. (Principal Investigator)

  1/12/18 → 30/11/23

  Project: Research

• The UK Catalysis Hub ‘Science’ 1: Optimising, Predicting & Designing New Catalysts

  Mulholland, A. J. (Principal Investigator)

  1/12/18 → 30/11/23

  Project: Research

• 8084 -NERALY SPENT UP Construction of catalytically proficient enzymes from de novo designed proteins - Ross Anderson Grant

  Mulholland, A. J. (Principal Investigator)

  1/11/18 → 31/03/22

  Project: Research

• Bridging the Gaps between the Engineering and Physical Sciences and Antimicrobial Resistance

  Mulholland, A. J. (Principal Investigator)

  1/09/15 → 30/09/17

  Project: Research

• CCP-BioSim: Biomolecular Simulation at the Life Sciences Interface

  Mulholland, A. J. (Principal Investigator)

  1/07/15 → 30/04/21

  Project: Research

  • Enzyme 100%
  • Dynamics 52%
  • Molecular Mechanic 44%
  • Quantum Mechanics 39%
  • Computer Simulation 38%

• Predicting drug-target binding kinetics through multiscale simulations

  Mulholland, A. J. (Principal Investigator)

  1/05/15 → 30/04/19

  Project: Research

  • Dynamics 100%
  • Computer Simulation 74%
  • Enzyme 64%
  • Crystal Structure 49%
  • Catalytic Mechanism 44%

• Biocatalysis & Biotransformation: A 5th Theme for National Catalysis Hub.

  Mulholland, A. J. (Principal Investigator)

  1/04/15 → 31/03/20

  Project: Research

• Innovative Routes to Monoterpene Hydrocarbons and Their High Value Derivatives

  Mulholland, A. J. (Principal Investigator)

  15/01/15 → 30/04/20

  Project: Research

  • Aurora B Kinase 100%
  • Quantitative Structure-Activity Relationship 100%
  • Three Dimensional Quantitative Structure Activity Relationship 80%
  • Pharmacophore 80%
  • Comparative Molecular Field Analysis 20%

• BrisSynBio: Bristol Centre for Synthetic Biology

  Mulholland, A. J. (Principal Investigator)

  1/01/15 → 31/03/22

  Project: Research

  • Motion 100%
  • Enzyme 100%
  • Farnesol 100%
  • Small Molecule 100%
  • 1,6-diphenylhexatriene 66%

• Condensed Phase Quantum Dynamics.

  Mulholland, A. J. (Principal Investigator)

  1/10/14 → 30/09/17

  Project: Research

• Computational tools for enzyme engineering: bridging the gap between enzymologists and expert simulation

  Mulholland, A. J. (Principal Investigator)

  15/07/14 → 15/06/16

  Project: Research

  • Enzyme 100%
  • Molecular Mechanic 88%
  • Quantum Mechanics 75%
  • Density Functional Theory 65%
  • Computer Simulation 52%

• The UK High-End Computing Consortium for Biomolecular Simulation

  Mulholland, A. J. (Principal Investigator)

  1/11/13 → 31/01/19

  Project: Research

  • Enzyme 100%
  • Escherichia coli 70%
  • Quantum Mechanics 54%
  • Molecular Mechanic 54%
  • Active Site 54%

• Inquire: Software for real-time analysis of binding

  Mulholland, A. J. (Principal Investigator)

  5/09/13 → 5/09/14

  Project: Research

  • Ligand Binding 100%
  • Protein Ligand 97%
  • Enzyme 88%
  • Free Energy of Binding 72%
  • Free Energy 53%

• CCP-BioSim: Biomolecular simulation at the life sciences interface

  Mulholland, A. J. (Principal Investigator)

  1/10/11 → 1/10/15

  Project: Research

  • Molecular Mechanic 100%
  • Enzyme 79%
  • Quantum Mechanics 75%
  • Enzyme Mechanism 48%
  • Active Site 48%

• Adaptive Multi-Resolution Massively-Multicore Hybrid Dynamics

  Mulholland, A. J. (Principal Investigator)

  5/09/11 → 5/09/13

  Project: Research

  • Neuraminidase 100%
  • Sialidase 100%
  • Binding Affinity 69%
  • Oseltamivir 56%
  • Ligand Binding 50%

• COMBINED EXPERIMENTAL AND COMPUTATIONAL INVESTIGATIONS OF A NUCLEOPHILLIC DISPLACEMENT REACTION WITH A HYDRIDE LEAVING GROUP

  Mulholland, A. J. (Principal Investigator)

  1/04/09 → 1/04/12

  Project: Research

  • Molecular Mechanic 100%
  • Transition State 75%
  • Transfer Reaction 50%
  • Hydrogen Transfer 50%
  • Kinetic Isotope Effect 50%

• MULTISCALE ENSEMBLE COMPUTING FOR MODELLING BIOLOGICAL CATALYSTS

  Mulholland, A. J. (Principal Investigator)

  1/01/09 → 1/01/10

  Project: Research

  • Protein Ligand 100%
  • Volume 100%
  • Ligand Binding 100%
  • Free Energy 100%
  • Active Site 60%

• COMPUTATIONAL BIOCHEMISTRY: PREDICTIVE MODELLING FOR BIOLOGY AND MEDICINE

  Mulholland, A. J. (Principal Investigator)

  1/10/08 → 1/04/14

  Project: Research

  • Molecular Mechanic 100%
  • Quantum Mechanics 66%
  • Enzyme 64%
  • Enzyme Mechanism 37%
  • Active Site 34%

• COMBINED QUANTUM MECX

  Mulholland, A. J. (Principal Investigator)

  4/09/06 → 4/06/07

  Project: Research

  • Enzyme 100%
  • Crystal Structure 88%
  • Catalytic Mechanism 80%
  • Isomerase 80%
  • Diels Alder Reaction 66%

• TOWARDS THE DYNOME: ADDING A 4TH DIMENSION TO THE PROTEIN DATABASE BY TERASCALE SIMULATION

  Mulholland, A. J. (Principal Investigator)

  18/05/05 → 18/05/06

  Project: Research

• INTBIOSIM

  Mulholland, A. J. (Principal Investigator)

  1/10/04 → 1/04/08

  Project: Research

• S/O MODELLING ENZYME CATALYSIS: MECHANISM AND DYNAMICS

  Mulholland, A. J. (Principal Investigator)

  1/09/03 → 1/09/05

  Project: Research

• INSIGHTS INTO ENZYME CATALYSED HYDROGEN TUNNELLING AT THE ATOMIC LEVEL USING COMPUTATIONAL CHEMISTRY

  Mulholland, A. J. (Principal Investigator)

  1/10/02 → 1/02/06

  Project: Research

  • Enzyme 100%
  • Crystal Structure 88%
  • Catalytic Mechanism 80%
  • Isomerase 80%
  • Diels Alder Reaction 66%

• EPSRC ADVANCED FELLOWSHIP

  Mulholland, A. J. (Principal Investigator)

  1/10/98 → 1/10/03

  Project: Research